CHEBI:200158 - (3S,9S,14aR)-9-benzyl-6,6-dimethyl-3-(6-oxooctyl)decahydro-pyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone

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ChEBI Name (3S,9S,14aR)-9-benzyl-6,6-dimethyl-3-(6-oxooctyl)decahydro-pyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone
ChEBI ID CHEBI:200158
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H40N4O5
Net Charge 0
Average Mass 512.651
Monoisotopic Mass 512.29987
InChI InChI=1S/C28H40N4O5/c1-4-20(33)14-9-6-10-15-21-24(34)31-28(2,3)27(37)30-22(18-19-12-7-5-8-13-19)26(36)32-17-11-16-23(32)25(35)29-21/h5,7-8,12-13,21-23H,4,6,9-11,14-18H2,1-3H3,(H,29,35)(H,30,37)(H,31,34)/t21-,22-,23+/m0/s1
InChIKey HNGIDTWZBOOVGG-RJGXRXQPSA-N
SMILES O=C1N[C@H](C(=O)N2[C@@H](C(=O)N[C@H](C(NC1(C)C)=O)CCCCCC(=O)CC)CCC2)CC3=CC=CC=C3
Metabolite of Species Details
Peniophoraspecies (NCBI:txid1756134) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (3S,9S,14aR)-9-benzyl-6,6-dimethyl-3-(6-oxooctyl)decahydro-pyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone (CHEBI:200158) is a oligopeptide (CHEBI:25676)
IUPAC Name
(3S,9S,12R)-3-benzyl-6,6-dimethyl-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
Manual Xref Database
78436587 ChemSpider
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